Information card for entry 1520314

Structure parameters

• Formula: C10 H17 N O4
• Calculated formula: C10 H17 N O4
• SMILES: O[C@]([C@@H](C=C)C)(C(=O)C)C(=O)N(OC)C.O[C@@]([C@H](C=C)C)(C(=O)C)C(=O)N(OC)C
• Title of publication: α-Crotyl-α-difluoroboranyloxy-amides: Structure and Reactivity of Isolable Intermediates in Stereospecific α-Ketol Rearrangements.
• Authors of publication: Roßbach, Jan; Harms, Klaus; Koert, Ulrich
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3122 - 3125
• a: 7.8792 ± 0.001 Å
• b: 8.1476 ± 0.0011 Å
• c: 10.2749 ± 0.0013 Å
• α: 106.191 ± 0.004°
• β: 106.585 ± 0.004°
• γ: 104.538 ± 0.004°
• Cell volume: 566.58 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No